(1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol

C25H41NO4Si — CID 71613137

IUPAC(1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
SMILESCC1(C)O[C@@H]([C@@H]2CC=CCN2Cc2ccccc2)[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H41NO4Si/c1-24(2,3)31(6,7)28-18-21(27)23-22(29-25(4,5)30-23)20-15-11-12-16-26(20)17-19-13-9-8-10-14-19/h8-14,20-23,27H,15-18H2,1-7H3/t20-,21+,22-,23+/m0/s1
InChIKeyNUFMSGVFLWNAPJ-GSPCLOLRSA-N
MW447.69 g/mol
LogP4.72
Rot. Bonds7

About (1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol

(1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol (PubChem CID 71613137) has the molecular formula C25H41NO4Si and a molecular weight of 447.69 g/mol. Its IUPAC name is (1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol.

Molecular Properties

Compound Name(1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
PubChem CID71613137
Molecular FormulaC25H41NO4Si
Molecular Weight447.69 g/mol
Exact Mass447.28
IUPAC Name(1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
SMILESCC1(C)O[C@@H]([C@@H]2CC=CCN2Cc2ccccc2)[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H41NO4Si/c1-24(2,3)31(6,7)28-18-21(27)23-22(29-25(4,5)30-23)20-15-11-12-16-26(20)17-19-13-9-8-10-14-19/h8-14,20-23,27H,15-18H2,1-7H3/t20-,21+,22-,23+/m0/s1
InChIKeyNUFMSGVFLWNAPJ-GSPCLOLRSA-N
XLogP4.72
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.69
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide
CID 101096885
2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 72993760
1-(4-benzylpiperazin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 171484955
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980
(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[hydroxy-(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 11774280
(S)-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 101493912
(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 10600704
(3aR,5R,6S,6aR)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 102214663
(1-benzylpyrrolidin-2-yl)methoxy-tert-butyl-dimethylsilane
CID 44631754
(Z)-3-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10759008
(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol
CID 11277740
(1R)-1-[(3aR,6S,6aS)-2,2-dimethyl-4-octyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
CID 101401016

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
The IUPAC name of (1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol (CID 71613137) is (1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol.
What is the SMILES notation for (1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
The canonical SMILES for (1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol is CC1(C)O[C@@H]([C@@H]2CC=CCN2Cc2ccccc2)[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
The InChIKey is NUFMSGVFLWNAPJ-GSPCLOLRSA-N. The full InChI is InChI=1S/C25H41NO4Si/c1-24(2,3)31(6,7)28-18-21(27)23-22(29-25(4,5)30-23)20-15-11-12-16-26(20)17-19-13-9-8-10-14-19/h8-14,20-23,27H,15-18H2,1-7H3/t20-,21+,22-,23+/m0/s1.
What are the key properties of (1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
(1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol has a molecular weight of 447.69 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol is sourced from PubChem (CID 71613137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).